MMsINC Database Search


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MMsINC code: MMs00738220

Type: Ionized
Formula: C₁₄H₂₃BrNO+

SMILES:

Brc1ccccc1OCCCC[NH2+]CCCC

InChI:

InChI=1/C14H22BrNO/c1-2-3-10-16-11-6-7-12-17-14-9-5-4-8-13(14)15/h4-5,8-9,16H,2-3,6-7,10-12H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.6442 kcal/mol

Physical Properties
Molecular Weight: 301.248 g/mol	logS: -3.71594	SlogP: 2.9716	Reactive groups: 0

Topological Properties
Globularity: 0.0139288	Sterimol/B1: 2.38344	Sterimol/B2: 2.3853	Sterimol/B3: 3.45912
Sterimol/B4: 5.86776	Sterimol/L: 19.9278

Surface and Volume Properties
Accessible surface: 580.566	Positive charged surface: 388.699	Negative charged surface: 191.867	Volume: 285.375
Hydrophobic surface: 525.622	Hydrophilic surface: 54.944

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs00738219
CHEMBRIDGE-ZINC02898047